Theoretical and NMR structural characterisation of a polymorphic azo dye

Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound...

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Detalhes bibliográficos
Autor principal: Rodrigues, Lígia M. (author)
Outros Autores: Machado, António E. H. (author), Campos, Ana M. F. Oliveira (author), Gupta, Sanjay (author), Silva, Artur M. S. (author)
Formato: article
Idioma:eng
Publicado em: 2005
Assuntos:
Azo dye
Polymorphism
NMR
13C CP-MAS NMR
PM3
B3LYP
C-13 CP-MAS NMR
Science & Technology
Texto completo:http://hdl.handle.net/1822/1052
País:Portugal
Oai:oai:repositorium.sdum.uminho.pt:1822/1052
Descrição
Resumo:Proton and carbon-13 NMR studies in solution and carbon-13 CP-MAS NMR in the solid state of a polymorphic azo dye derived from 2-amino-5-nitrothiazole were performed and the results are discussed and compared with theoretical data from quantum chemical calculations. The polymorphism of this compound has conformational character, two conformers coexist in CDCl3 solution and in solid state, as shown by NMR.

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